[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate

C25H34O4 — CID 59271735

IUPAC[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C25H34O4/c1-15-12-21-19-7-6-17-13-18(27)8-10-23(17,3)20(19)9-11-24(21,4)25(15,5)22(28)14-29-16(2)26/h9,13,15,19,21H,6-8,10-12,14H2,1-5H3/t15-,19?,21?,23+,24+,25-/m1/s1
InChIKeyXSINOAGAALQBDU-WWYRPUAVSA-N
MW398.54 g/mol
LogP4.82
Rot. Bonds3

About [2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate

[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate (PubChem CID 59271735) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
PubChem CID59271735
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C25H34O4/c1-15-12-21-19-7-6-17-13-18(27)8-10-23(17,3)20(19)9-11-24(21,4)25(15,5)22(28)14-29-16(2)26/h9,13,15,19,21H,6-8,10-12,14H2,1-5H3/t15-,19?,21?,23+,24+,25-/m1/s1
InChIKeyXSINOAGAALQBDU-WWYRPUAVSA-N
XLogP4.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate with MolForge

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Related Compounds

[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate
CID 77430504
[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
CID 68642515
4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid
CID 77431203
[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate
CID 123963536
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
[2-[(10S,13S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxopentanoate;[2-[(10S,13S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxopentanoate;[2-[(10S,13S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;[2-[(10S,13S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] pentanoate;[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pentanoate
CID 159664018
(10S,13S,16S,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13,17-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17R)-16-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16R,17R)-16-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-ethyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(10S,13S,16S,17R)-16-ethyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-16-ethyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16R,17S)-16-ethyl-10,13,17-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 160525763
[(8S,10S,13S,14S,17S)-17-(2-iodoacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88694563
[(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate
CID 22815221
3-hydroxy-4-[(8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
CID 22819498

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The IUPAC name of [2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate (CID 59271735) is [2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate is CC(=O)OCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of [2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The InChIKey is XSINOAGAALQBDU-WWYRPUAVSA-N. The full InChI is InChI=1S/C25H34O4/c1-15-12-21-19-7-6-17-13-18(27)8-10-23(17,3)20(19)9-11-24(21,4)25(15,5)22(28)14-29-16(2)26/h9,13,15,19,21H,6-8,10-12,14H2,1-5H3/t15-,19?,21?,23+,24+,25-/m1/s1.
What are the key properties of [2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate?
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate has a molecular weight of 398.54 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate is sourced from PubChem (CID 59271735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).